4ABD
| Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-[3-(1H-pyrrol-1-yl)phenyl]methanamine, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABB
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4AB8
| Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABE
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4ABG
| Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-[3-(4-METHYLPIPERAZIN-1-YL)PHENYL]METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.52 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABA
| Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methanamine, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4ABH
| Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(3-PYRROLIDIN-1-YLPHENYL)METHANAMINE, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.25 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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4AB9
| Fragments bound to bovine trypsin for the SAMPL challenge | Descriptor: | 1,2-ETHANEDIOL, 1-(2,3-dihydro-1-benzofuran-5-yl)methanamine, CALCIUM ION, ... | Authors: | Newman, J, Peat, T.S. | Deposit date: | 2011-12-08 | Release date: | 2012-02-08 | Last modified: | 2023-12-20 | Method: | X-RAY DIFFRACTION (1.2 Å) | Cite: | The Dingo Dataset: A Comprehensive Set of Data for the Sampl Challenge. J.Comput.Aided Mol.Des., 26, 2012
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5U0Y
| E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | Descriptor: | 1,2-ETHANEDIOL, Dihydropteroate synthase, [(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2016-11-27 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5U0W
| E. coli dihydropteroate synthase complexed with 9-methylguanine | Descriptor: | 9-METHYLGUANINE, ACETIC ACID, Dihydropteroate synthase | Authors: | Chhabra, S, Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2016-11-27 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.968 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5U13
| E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one | Descriptor: | 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one, Dihydropteroate synthase | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2016-11-27 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.951 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5U11
| E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide | Descriptor: | 2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-methylacetamide, Dihydropteroate synthase | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2016-11-27 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.994 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5U12
| E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one | Descriptor: | 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, Dihydropteroate synthase | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2016-11-27 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.839 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5U0Z
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5TXY
| Identification of a New Zinc Binding Chemotype of by Fragment Screening on human carbonic anhydrase | Descriptor: | (5R)-5-phenyl-1,3-oxazolidine-2,4-dione, Carbonic anhydrase 2, FORMIC ACID, ... | Authors: | Ren, B, Peat, T.S, Poulsen, S.-A. | Deposit date: | 2016-11-17 | Release date: | 2017-08-30 | Last modified: | 2024-03-06 | Method: | X-RAY DIFFRACTION (1.206 Å) | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening. J. Med. Chem., 60, 2017
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5U10
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5U14
| E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide | Descriptor: | 4-{2-[(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]ethyl}benzene-1-sulfonamide, Dihydropteroate synthase | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2016-11-27 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (1.953 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5V79
| E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)-N-phenylacetamide | Descriptor: | 2-[(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]-N-phenylacetamide, Dihydropteroate synthase, NITRATE ION | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2017-03-20 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5V7A
| E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-((2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)thio)acetic acid | Descriptor: | CHLORIDE ION, Dihydropteroate synthase, [(2-amino-9-methyl-6-oxo-6,9-dihydro-1H-purin-8-yl)sulfanyl]acetic acid | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2017-03-20 | Release date: | 2017-12-06 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.35 Å) | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase. Chemistry, 24, 2018
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5WEX
| Discovery of new selenoureido analogs of 4-(4-fluorophenylureido) benzenesulfonamides as carbonic anhydrase inhibitors | Descriptor: | 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | Authors: | Angeli, A, Tanini, D, Peat, T.S, Di Cesare Mannelli, L, Bartolucci, G, Capperucci, A, Ghelardini, C, Supuran, C.T, Carta, F. | Deposit date: | 2017-07-10 | Release date: | 2017-10-11 | Last modified: | 2024-03-13 | Method: | X-RAY DIFFRACTION (1.26 Å) | Cite: | Discovery of New Selenoureido Analogues of 4-(4-Fluorophenylureido)benzenesulfonamide as Carbonic Anhydrase Inhibitors. ACS Med Chem Lett, 8, 2017
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4AD6
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5ETM
| E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.46 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-fluorophenyl)methylsulfanyl]-1,7-dihydropurin-6-one, CALCIUM ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.46 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
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5ETN
| E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.40 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(4-chlorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, ADENOSINE-5'-TRIPHOSPHATE, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.4 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
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5ETK
| E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.09 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one, CALCIUM ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.09 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
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5ETO
| E. coli 6-hydroxymethyl-7,8-dihydropterin pyrophosphokinase complexed with AMPCPP and inhibitor at 1.07 angstrom resolution | Descriptor: | 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase, 4-[(2-azanyl-6-oxidanylidene-1,9-dihydropurin-8-yl)sulfanylmethyl]-3-fluoranyl-benzenecarbonitrile, CALCIUM ION, ... | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | Deposit date: | 2015-11-17 | Release date: | 2016-05-04 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (1.07 Å) | Cite: | Structural Basis for the Selective Binding of Inhibitors to 6-Hydroxymethyl-7,8-dihydropterin Pyrophosphokinase from Staphylococcus aureus and Escherichia coli. J.Med.Chem., 59, 2016
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